4-Hydroxy-3-methylphenyl thiocyanate

Base Information

• Chemical Name: 4-Hydroxy-3-methylphenyl thiocyanate
• CAS No.: 3774-53-6
• Molecular Formula: C8H7 N O S
• Molecular Weight: 165.216
• Hs Code.: 2930909090
• NSC Number: 31040,7392,4470
• DSSTox Substance ID: DTXSID90277845
• Nikkaji Number: J502.724A
• Wikidata: Q72491390
• Mol file: 3774-53-6.mol

Synonyms:3774-53-6;4-hydroxy-3-methylphenyl thiocyanate;2-methyl-4-thiocyanatophenol;(4-hydroxy-3-methylphenyl) thiocyanate;[(4-hydroxy-3-methylphenyl)sulfanyl]formonitrile;4-Thiocyanato-O-cresol;MFCD00086627;NSC4470;ZIRCONIUMSILICIDE;2-Methyl-4-thiocyano-phenol;SCHEMBL944163;2-methyl-4-thiocyanato-phenol;DTXSID90277845;NSC7392;NSC 4470;NSC 7392;NSC-4470;NSC-7392;NSC31040;3-Methyl-4-hydroxyphenyl thiocyanate;NSC 31040;NSC-31040;AKOS005069652;AM803813;SY037959;3-methyl-4-hydroxy-phenyl thiocyanic acid;CS-0313550;FT-0675164;4-hydroxy-3-methylphenyl thiocyanate, AldrichCPR;A874018;12X-0817;J-509988

Chemical Property of 4-Hydroxy-3-methylphenyl thiocyanate

Chemical Property:

• Vapor Pressure: 0.000455mmHg at 25°C
• Melting Point: 73-75°C
• Boiling Point: 305.4°Cat760mmHg
• Flash Point: 138.5°C
• PSA: 69.32000
• Density: 1.29g/cm³
• LogP: 2.27378
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 165.02483502
• Heavy Atom Count: 11
• Complexity: 174

Purity/Quality:

99.0% ^*data from raw suppliers

4-Thiocyanato-O-cresol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)SC#N)O
• Uses: Intermediate in the preparation of various benzotriazoles

Technology Process of 4-Hydroxy-3-methylphenyl thiocyanate

There total 13 articles about 4-Hydroxy-3-methylphenyl thiocyanate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 98.0%

ammonium thiocyanate (1147550-11-5) + ortho-cresol (95-48-7,77504-84-8) → 2-methyl-4-thiocyanato-phenol (3774-53-6)

Guidance literature:

With dimethylbromosulphonium bromide; In acetonitrile; at 20 ℃;

DOI:10.1055/s-2007-992367

Reference yield: 97.0%

sodium thiocyanide (540-72-7) + ortho-cresol (95-48-7,77504-84-8) → 2-methyl-4-thiocyanato-phenol (3774-53-6)

Guidance literature:

With bromine; sodium bromide; In methanol; for 3h;

DOI:10.1021/jo035140g

Reference yield: 95.0%

ammonium thiocyanate + ortho-cresol (95-48-7,77504-84-8) → 2-methyl-4-thiocyanato-phenol (3774-53-6)

Guidance literature:

With N-chloro-succinimide; at 20 ℃; for 0.0833333h; Irradiation; Green chemistry;

DOI:10.1080/00397911.2017.1390139

upstream raw materials:

ammonium thiocyanate

ortho-cresol

bromine

sodium thiocyanide

Downstream raw materials:

1-methoxy-2-methyl-4-thiocyanatobenzene

methyl 2-methyl-2-(2-methyl-4-(1-(4-methyl-5-oxo-1-(4-trifluoromethylphenyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzylthio)phenoxy)acetate

Refernces

• 1、 Khosravi, Kaveh,Naserifar, Shirin. "1,1,2,2-Tetrahydroperoxy-1,2-Diphenylethane: An efficient and high oxygen content oxidant in various oxidative reactions". supporting information. p. 6584 - 6592. Retrieved 2018/10/05.
• 2、 Wu, Di,Qiu, Jiashen,Karmaker, Pran Gopal,Yin, Hongquan,Chen, Fu-Xue. "N-Thiocyanatosaccharin: A "sweet" Electrophilic Thiocyanation Reagent and the Synthetic Applications". . p. 1576 - 1583. Retrieved 2018/02/09.